GENERAL INFO

Title: 000261326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1577.97464182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9306 -0.0694 -1.2974 11.0075

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2408 -185.2541 -198.2144 5.3567 -1.5123 0.7615

JOB |

Energies

Energy Value Units
SCF Done: -1577.97455381 Eh
Zero-point correction 0.418597 Eh
Thermal correction to Energy 0.449732 Eh
Thermal correction to Enthalpy 0.450677 Eh
Thermal correction to Gibbs Free Energy 0.350412 Eh
Sum of electronic and zero-point Energies -1577.555957 Eh
Sum of electronic and thermal Energies -1577.524821 Eh
Sum of electronic and thermal Enthalpies -1577.523877 Eh
Sum of electronic and thermal Free Energies -1577.624142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8782 -0.4442 1.6157 11.0065

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3464 -190.2630 -192.2316 -2.8437 0.4437 -6.7841

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